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CHEBI:193012 - isoechinulin B

ChEBI IDCHEBI:193012
ChEBI Nameisoechinulin B
Stars
Last Modified24 August 2022
SubmitterAnne Morgat
DownloadsMolfile
FormulaC24H27N3O2
Net Charge0
Average Mass389.499
Monoisotopic Mass389.21033
SMILESC=CC(C)(C)c1nc2ccc(CC=C(C)C)cc2c1/C=c1/nc(=O)c(=C)nc1=O
InChIInChI=1S/C24H27N3O2/c1-7-24(5,6)21-18(13-20-23(29)25-15(4)22(28)27-20)17-12-16(9-8-14(2)3)10-11-19(17)26-21/h7-8,10-13,26H,1,4,9H2,2-3,5-6H3,(H,25,29)(H,27,28)/b20-13+
InChIKeyYXEBXGSIECYEQC-DEDYPNTBSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
isoechinulin B (CHEBI:193012) is a 2,5-diketopiperazines (CHEBI:65061)
isoechinulin B (CHEBI:193012) is conjugate acid of isoechinulin B anion (CHEBI:193026)
Incoming Relation(s)
isoechinulin B anion (CHEBI:193026) is conjugate base of isoechinulin B (CHEBI:193012)
Manual XrefsDatabases
C00011290KNApSAcK
Registry NumbersSources
CAS:60422-88-0ChemIDplus
Citations